N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide

C29H33FN8O3 — CID 170746701

About N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide

N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 170746701) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide
• PubChem CID: 170746701
• Molecular Formula: C29H33FN8O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.27
• IUPAC Name: N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide
• SMILES: [H]/N=C(/c1c(N)ncnc1Nc1ccc(Oc2ccnc(NC(=O)C(C)(C)C)c2)cc1F)C1CCN(C(=O)C=C)CC1
• InChI: InChI=1S/C29H33FN8O3/c1-5-23(39)38-12-9-17(10-13-38)25(31)24-26(32)34-16-35-27(24)36-21-7-6-18(14-20(21)30)41-19-8-11-33-22(15-19)37-28(40)29(2,3)4/h5-8,11,14-17,31H,1,9-10,12-13H2,2-4H3,(H,33,37,40)(H3,32,34,35,36)/b31-25+
• InChIKey: LYQZIPMNQZJLRH-QCKNELIISA-N
• XLogP: 4.91
• TPSA: 159.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide (CID 170746701) is N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide is [H]/N=C(/c1c(N)ncnc1Nc1ccc(Oc2ccnc(NC(=O)C(C)(C)C)c2)cc1F)C1CCN(C(=O)C=C)CC1.

What is the InChIKey of N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide?

The InChIKey is LYQZIPMNQZJLRH-QCKNELIISA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-5-23(39)38-12-9-17(10-13-38)25(31)24-26(32)34-16-35-27(24)36-21-7-6-18(14-20(21)30)41-19-8-11-33-22(15-19)37-28(40)29(2,3)4/h5-8,11,14-17,31H,1,9-10,12-13H2,2-4H3,(H,33,37,40)(H3,32,34,35,36)/b31-25+.

What are the key properties of N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide?

N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 560.63 g/mol, XLogP of 4.91, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 170746701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).